N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase编号: 512760
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(NS(=O)(=O)C)c3)OC)ncnn1CC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1ncnn1CC
• InChI: InChI=1S/C15H19N5O4S/c1-4-20-15(16-8-17-20)10-6-14(21)18-11-7-13(24-2)12(5-9(10)11)19-25(3,22)23/h5,7-8,10,19H,4,6H2,1-3H3,(H,18,21)
• InChIKey: PKNOSYVGNHGQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

理论计算性质

JChem

• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.878624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6290355
• LogD (pH = 7.4): -0.73578066
• Log P: -0.6273641
• 摩尔折射率: 104.2533 cm^3
• 极化性: 35.23076 Å^3

Provided by Chembridge

• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.9